1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C22H26FN5O2 — CID 91915857

IUPAC1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(Cc2noc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H26FN5O2/c1-14-19(15(2)27(3)25-14)8-9-21(29)28-11-10-16(13-28)12-20-24-22(30-26-20)17-4-6-18(23)7-5-17/h4-7,16H,8-13H2,1-3H3
InChIKeyCKKXNFVVSXVCNP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.25
Rot. Bonds6

About 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 91915857) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID91915857
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(Cc2noc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H26FN5O2/c1-14-19(15(2)27(3)25-14)8-9-21(29)28-11-10-16(13-28)12-20-24-22(30-26-20)17-4-6-18(23)7-5-17/h4-7,16H,8-13H2,1-3H3
InChIKeyCKKXNFVVSXVCNP-UHFFFAOYSA-N
XLogP3.25
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 91915857) is 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC(Cc2noc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is CKKXNFVVSXVCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14-19(15(2)27(3)25-14)8-9-21(29)28-11-10-16(13-28)12-20-24-22(30-26-20)17-4-6-18(23)7-5-17/h4-7,16H,8-13H2,1-3H3.
What are the key properties of 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 411.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 91915857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).